Coherent thermodynamic model for ice I h —A model case for complex behavior - Sorbonne Université
Journal Articles The Journal of Chemical Physics Year : 2021

Coherent thermodynamic model for ice I h —A model case for complex behavior

Abstract

New data on the variation of the thermal expansion of ice Ih with temperature at ambient pressure together with new evaluations of the bulk modulus and earlier data for the heat capacity provide the basis for a coherent thermodynamic modeling of the main thermophysical properties of ice Ih over its whole range of stability. The quasi-harmonic approximation with one Debye term and seven Einstein terms, together with explicit anharmonicity, represents the dominant contribution next to minor “anomalies” from hydrogen ordering and lattice defects. The model accurately fits the main features of all experimental data and provides a basis for the comparison with earlier determinations of the phonon density of states and the Grüneisen parameters.
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Dates and versions

hal-03366000 , version 1 (05-10-2021)

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Wilfried Holzapfel, Stefan Klotz. Coherent thermodynamic model for ice I h —A model case for complex behavior. The Journal of Chemical Physics, 2021, 155 (2), pp.024506. ⟨10.1063/5.0049215⟩. ⟨hal-03366000⟩
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